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CsZr(CuCl4)2

Alexandria ALEX

Alex-ID: agm004882796 · Space group: C2/m (#12)

Basic Information

Formula
CsZr(CuCl4)2
Alex-ID
agm004882796
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
376.47
ų
Cell a
6.2685
Å
Cell b
6.2685
Å
Cell c
10.2474
Å
α angle
86.85
°
β angle
86.85
°
γ angle
69.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsZr(CuCl4)2
Cs
1.00 · 8.3%
Zr
1.00 · 8.3%
Cu
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0676
eV/atom
Formation energy
-1.6510
eV/atom
Corrected total energy
-47.5676
eV
Raw total energy
-47.5676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
7.0460
Total magnetisation
1.0643
μB

Additional Information

Prototype ID

ABC2D8_408_spg2

Decomposition

CsZr2Cl9 Cs2ZrCl6 Cu3Cl4 CuCl2

Computed at

2022-12-19 22:46:14.869132

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004882796).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004882796
data_agm004882796
_cell_length_a     6.26848
_cell_length_b     6.26848
_cell_length_c     10.24741
_cell_angle_alpha  86.84986
_cell_angle_beta   86.84986
_cell_angle_gamma  69.56208
_cell_volume       376.46742
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.64997 0.64997 0.20455 1.00000
  Cu2 Cu 0.35003 0.35003 0.79545 1.00000
  Cl1 Cl 0.76277 0.24672 0.82462 1.00000
  Cl2 Cl 0.75580 0.75580 0.00528 1.00000
  Cl3 Cl 0.67172 0.67172 0.41239 1.00000
  Cl4 Cl 0.32828 0.32828 0.58761 1.00000
  Cl5 Cl 0.24420 0.24420 0.99472 1.00000
  Cl6 Cl 0.24672 0.76277 0.82462 1.00000
  Cl7 Cl 0.75328 0.23723 0.17538 1.00000
  Cl8 Cl 0.23723 0.75328 0.17538 1.00000
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